Mrv0541 02251201102D 72 72 0 0 1 0 999 V2000 3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.8289 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1789 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2894 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.8440 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0190 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1460 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.9710 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3210 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4329 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1019 -6.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5783 -5.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 4 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 34 40 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 2 0 0 0 0 40 46 1 0 0 0 0 29 46 1 0 0 0 0 46 47 1 0 0 0 0 22 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 57 56 1 4 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 60 59 1 4 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 63 62 1 4 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 22 70 1 6 0 0 0 29 71 1 6 0 0 0 40 72 1 6 0 0 0 M END > FDB027265 > foodb > [H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC > InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13-14,16-17,19,22,24,39,42-47,50-52H,3-10,12,15,18,20-21,23,25-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42?,43?,44?,45+,46?,47+/m1/s1 > QMRUSFNQFVPOME-WPFJDRAISA-N > C47H85O19P3 > 1047.0877 > 1046.489790074 > 13 > 112.66891497952409 > 0 > 8 > 0 > 0 > {[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-2-(icosa-8,11,14-trienoyloxy)-3-(octadec-11-enoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.96 > 9.966649190666669 > -4.60 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57 > 264.386 > 44 > 0 > 2.64e-02 g/l > [(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-2-(icosa-8,11,14-trienoyloxy)-3-(octadec-11-enoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > FDB027265 > PIP2(18:1(11Z)/20:3(8Z,11Z,14Z)) $$$$